Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach

Figure 6

Tridimensional view of alignment of all seven cocrystallized ligands in PTP1B active site. Each molecule was shown as carbon in difference colors. PyMol was used to analyze the binding pattern. The A site was the positively charged catalytic phosphate-binding pocket; the B site was the secondary phosphate-binding pocket that played a role in substrate specificity; the C site was a third phosphate-binding site where negatively charged substituents could be accommodated in this large flat region. Arrows indicate that cocrystallized inhibitors bind in the A site and extend into the B and/or C sites.